Molecule

ID:3913

General Information
Structure
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1
InChIKey
NRSDGDXUWMMUEV-GFCCVEGCSA-N
Canonic Smiles
Oc1cc2[C@@H](CCc2cc1)NCC#C
Isomeric Smiles
C#CCN[C@@H]1CCc2c1cc(cc2)O
Calculated Properties
JChem
Acid pKa
9.730754
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.60929984
LogD (pH = 7.4)
1.1147711
Log P
1.8533162
Molar Refractivity
56.4479
Polarizability
21.607418
Polar Surface Area
32.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-3.44
Solubility (Water)
6.79e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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